#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:46:55 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178963 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/92/4119289.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4119289
loop_
_publ_author_name
'Antonia Albers'
'Serhiy Demeshko'
'Kevin Pröpper'
'Sebastian Dechert'
'Eckhard Bill'
'Franc Meyer'
_publ_contact_author_address
; Institut für Anorganische Chemie
  Georg August Universität Göttingen
  Tammannstraße 4
  D-37077 Göttingen
  Germany
;
_publ_contact_author_email       franc.meyer@chemie.uni-goettingen.de
_publ_contact_author_fax         49(551)393063
_publ_contact_author_name        'Prof. Dr. Franc Meyer'
_publ_contact_author_phone       49(551)393012
_publ_section_title
;
 A Super-Reduced Diferrous [2Fe-2S] Cluster
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1704
_journal_page_last               1707
_journal_paper_doi               10.1021/ja311563y
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety
'C42 H28 Fe2 N8 S2, 3(C8 H20 N), 2(C3 H7 N O)'
_chemical_formula_sum            'C72 H102 Fe2 N13 O2 S2'
_chemical_formula_weight         1357.49
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.727(7)
_cell_angle_beta                 106.403(7)
_cell_angle_gamma                96.001(7)
_cell_formula_units_Z            1
_cell_length_a                   10.2033(9)
_cell_length_b                   12.0862(11)
_cell_length_c                   14.9782(14)
_cell_measurement_reflns_used    18417
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      25.66
_cell_measurement_theta_min      1.42
_cell_volume                     1760.5(3)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_av_sigmaI/netI    0.0825
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18417
_diffrn_reflns_theta_full        25.66
_diffrn_reflns_theta_max         25.66
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  0.9257
_exptl_absorpt_correction_T_min  0.7248
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_description       block
_exptl_crystal_F_000             725
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         6623
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0722
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0645P)²+0.8597P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1569
_reflns_number_gt                4838
_reflns_number_total             6623
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja311563y_si_002_1.cif
_cod_data_source_block           NEt3_3-1_ta14
_cod_database_code               4119289
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.46959(6) 0.52665(5) 0.40879(4) 0.02452(17) Uani 1 1 d . . .
S1 S 0.61875(11) 0.41163(9) 0.48150(8) 0.0335(3) Uani 1 1 d . . .
N1 N 0.3378(4) 0.4706(3) 0.2813(2) 0.0286(8) Uani 1 1 d . . .
N2 N 0.2167(4) 0.4719(3) 0.1249(3) 0.0357(9) Uani 1 1 d . . .
N3 N 0.5516(3) 0.6526(3) 0.3415(2) 0.0286(8) Uani 1 1 d . . .
N4 N 0.5671(4) 0.7783(3) 0.2304(3) 0.0321(8) Uani 1 1 d . . .
C1 C 0.3584(4) 0.6458(4) 0.1902(3) 0.0282(9) Uani 1 1 d . . .
H1 H 0.3688 0.6507 0.1259 0.034 Uiso 1 1 calc R . .
C2 C 0.2496(4) 0.7236(3) 0.1949(3) 0.0272(9) Uani 1 1 d . . .
C3 C 0.2003(4) 0.7255(4) 0.2723(3) 0.0328(10) Uani 1 1 d . . .
H3 H 0.2333 0.6787 0.3223 0.039 Uiso 1 1 calc R . .
C4 C 0.1028(5) 0.7957(4) 0.2767(3) 0.0380(11) Uani 1 1 d . . .
H4 H 0.0670 0.7950 0.3288 0.046 Uiso 1 1 calc R . .
C5 C 0.0570(5) 0.8675(4) 0.2045(3) 0.0372(11) Uani 1 1 d . . .
H5 H -0.0078 0.9170 0.2084 0.045 Uiso 1 1 calc R . .
C6 C 0.1057(5) 0.8663(4) 0.1284(4) 0.0379(11) Uani 1 1 d . . .
H6 H 0.0743 0.9148 0.0794 0.046 Uiso 1 1 calc R . .
C7 C 0.2026(4) 0.7932(4) 0.1223(3) 0.0306(9) Uani 1 1 d . . .
H7 H 0.2354 0.7917 0.0689 0.037 Uiso 1 1 calc R . .
C8 C 0.3054(4) 0.5267(4) 0.1986(3) 0.0300(9) Uani 1 1 d . . .
C9 C 0.1837(4) 0.3702(4) 0.1590(3) 0.0323(10) Uani 1 1 d . . .
C10 C 0.0927(5) 0.2791(4) 0.1150(3) 0.0370(11) Uani 1 1 d . . .
H10 H 0.0415 0.2805 0.0513 0.044 Uiso 1 1 calc R . .
C11 C 0.0784(5) 0.1867(4) 0.1659(4) 0.0424(12) Uani 1 1 d . . .
H11 H 0.0164 0.1238 0.1368 0.051 Uiso 1 1 calc R . .
C12 C 0.1541(5) 0.1839(4) 0.2601(4) 0.0418(11) Uani 1 1 d . . .
H12 H 0.1423 0.1191 0.2935 0.050 Uiso 1 1 calc R . .
C13 C 0.2454(5) 0.2738(4) 0.3050(3) 0.0368(11) Uani 1 1 d . . .
H13 H 0.2972 0.2711 0.3684 0.044 Uiso 1 1 calc R . .
C14 C 0.2593(4) 0.3685(3) 0.2547(3) 0.0284(9) Uani 1 1 d . . .
C15 C 0.4955(4) 0.6912(4) 0.2552(3) 0.0283(9) Uani 1 1 d . . .
C16 C 0.6804(4) 0.8004(4) 0.3070(3) 0.0297(9) Uani 1 1 d . . .
C17 C 0.7895(4) 0.8856(4) 0.3249(3) 0.0335(10) Uani 1 1 d . . .
H17 H 0.7935 0.9401 0.2802 0.040 Uiso 1 1 calc R . .
C18 C 0.8909(4) 0.8891(4) 0.4083(3) 0.0366(11) Uani 1 1 d . . .
H18 H 0.9656 0.9465 0.4215 0.044 Uiso 1 1 calc R . .
C19 C 0.8849(4) 0.8082(4) 0.4744(3) 0.0377(11) Uani 1 1 d . . .
H19 H 0.9566 0.8118 0.5313 0.045 Uiso 1 1 calc R . .
C20 C 0.7781(4) 0.7241(4) 0.4588(3) 0.0320(10) Uani 1 1 d . . .
H20 H 0.7761 0.6692 0.5034 0.038 Uiso 1 1 calc R . .
C21 C 0.6730(4) 0.7218(3) 0.3755(3) 0.0273(9) Uani 1 1 d . . .
C31 C 1.0094(6) 0.4967(5) 0.3545(4) 0.0555(14) Uani 1 1 d . . .
H31A H 1.0162 0.4210 0.3767 0.083 Uiso 1 1 calc R . .
H31B H 1.0492 0.5507 0.4070 0.083 Uiso 1 1 calc R . .
H31C H 1.0597 0.5083 0.3079 0.083 Uiso 1 1 calc R . .
C32 C 0.8604(5) 0.5124(4) 0.3112(3) 0.0410(11) Uani 1 1 d . . .
H32A H 0.8532 0.5927 0.3019 0.049 Uiso 1 1 calc R . .
H32B H 0.8080 0.4887 0.3555 0.049 Uiso 1 1 calc R . .
N5 N 0.7939(4) 0.4490(3) 0.2190(2) 0.0303(8) Uani 1 1 d . . .
C33 C 0.6414(5) 0.4605(4) 0.1966(4) 0.0451(12) Uani 1 1 d . . .
H33A H 0.6074 0.4297 0.2478 0.054 Uiso 1 1 calc R . .
H33B H 0.6294 0.5408 0.1948 0.054 Uiso 1 1 calc R . .
C34 C 0.5531(6) 0.4036(5) 0.1055(4) 0.0562(15) Uani 1 1 d . . .
H34A H 0.5812 0.4372 0.0536 0.084 Uiso 1 1 calc R . .
H34B H 0.4564 0.4128 0.0982 0.084 Uiso 1 1 calc R . .
H34C H 0.5648 0.3241 0.1059 0.084 Uiso 1 1 calc R . .
C35 C 0.7684(6) 0.2651(5) 0.2953(4) 0.0559(14) Uani 1 1 d . . .
H35A H 0.8081 0.3036 0.3565 0.084 Uiso 1 1 calc R . .
H35B H 0.7956 0.1895 0.2977 0.084 Uiso 1 1 calc R . .
H35C H 0.6679 0.2612 0.2785 0.084 Uiso 1 1 calc R . .
C36 C 0.8198(5) 0.3278(4) 0.2235(4) 0.0407(11) Uani 1 1 d . . .
H36A H 0.7749 0.2904 0.1616 0.049 Uiso 1 1 calc R . .
H36B H 0.9199 0.3238 0.2373 0.049 Uiso 1 1 calc R . .
C37 C 0.8522(6) 0.4959(5) 0.1423(4) 0.0467(12) Uani 1 1 d . . .
H37A H 0.8147 0.4462 0.0858 0.056 Uiso 1 1 calc R . .
H37B H 0.9531 0.4948 0.1624 0.056 Uiso 1 1 calc R . .
C38 C 0.8212(7) 0.6145(5) 0.1166(4) 0.0593(15) Uani 1 1 d . . .
H38A H 0.7220 0.6150 0.0889 0.089 Uiso 1 1 calc R . .
H38B H 0.8699 0.6407 0.0717 0.089 Uiso 1 1 calc R . .
H38C H 0.8520 0.6637 0.1728 0.089 Uiso 1 1 calc R . .
C41 C 0.5900(17) 0.996(2) 0.6804(13) 0.035(4) Uani 0.50 1 d PU A -1
H41A H 0.6462 0.9547 0.7303 0.052 Uiso 0.50 1 calc PR A -1
H41B H 0.4978 0.9957 0.6882 0.052 Uiso 0.50 1 calc PR A -1
H41C H 0.6327 1.0727 0.6831 0.052 Uiso 0.50 1 calc PR A -1
C42 C 0.5790(9) 0.9388(7) 0.5843(5) 0.0276(18) Uani 0.50 1 d PU A -1
H42A H 0.6736 0.9323 0.5813 0.033 Uiso 0.50 1 calc PR A -1
H42B H 0.5332 0.8622 0.5828 0.033 Uiso 0.50 1 calc PR A -1
N6 N 0.504(8) 0.993(6) 0.497(11) 0.017(6) Uani 0.50 1 d PU A -1
C43 C 0.5079(9) 0.9326(7) 0.4148(6) 0.0273(18) Uani 0.50 1 d PU A -1
H43A H 0.4566 0.8580 0.4129 0.033 Uiso 0.50 1 calc PR A -1
H43B H 0.6047 0.9218 0.4205 0.033 Uiso 0.50 1 calc PR A -1
C44 C 0.4501(16) 0.9850(18) 0.3244(12) 0.032(3) Uani 0.50 1 d PU A -1
H44A H 0.4650 0.9407 0.2736 0.047 Uiso 0.50 1 calc PR A -1
H44B H 0.4962 1.0607 0.3263 0.047 Uiso 0.50 1 calc PR A -1
H44C H 0.3513 0.9879 0.3139 0.047 Uiso 0.50 1 calc PR A -1
C45 C 0.283(3) 0.8982(18) 0.5190(19) 0.035(5) Uani 0.50 1 d PU A -1
H45A H 0.1911 0.9093 0.5225 0.053 Uiso 0.50 1 calc PR A -1
H45B H 0.3357 0.8694 0.5777 0.053 Uiso 0.50 1 calc PR A -1
H45C H 0.2758 0.8447 0.4676 0.053 Uiso 0.50 1 calc PR A -1
C46 C 0.3545(8) 1.0054(7) 0.5026(6) 0.0273(17) Uani 0.50 1 d PU A -1
H46A H 0.3595 1.0599 0.5537 0.033 Uiso 0.50 1 calc PR A -1
H46B H 0.3007 1.0346 0.4436 0.033 Uiso 0.50 1 calc PR A -1
C47 C 0.5679(8) 1.1192(7) 0.5017(6) 0.0274(17) Uani 0.50 1 d PU A -1
H47A H 0.5125 1.1580 0.4488 0.033 Uiso 0.50 1 calc PR A -1
H47B H 0.5644 1.1564 0.5601 0.033 Uiso 0.50 1 calc PR A -1
C48 C 0.717(3) 1.1281(17) 0.4981(18) 0.030(4) Uani 0.50 1 d PU A -1
H48A H 0.7540 1.2068 0.5021 0.045 Uiso 0.50 1 calc PR A -1
H48B H 0.7204 1.0934 0.4394 0.045 Uiso 0.50 1 calc PR A -1
H48C H 0.7721 1.0899 0.5506 0.045 Uiso 0.50 1 calc PR A -1
N7 N 0.4128(4) 0.1204(4) 0.0196(3) 0.0392(9) Uani 1 1 d . . .
C71 C 0.5298(5) 0.1408(4) -0.0038(3) 0.0400(11) Uani 1 1 d . . .
H71 H 0.5226 0.1506 -0.0678 0.048 Uiso 1 1 calc R . .
C72 C 0.4145(6) 0.0972(5) 0.1148(3) 0.0519(14) Uani 1 1 d . . .
H72A H 0.5098 0.1000 0.1538 0.078 Uiso 1 1 calc R . .
H72B H 0.3664 0.0230 0.1162 0.078 Uiso 1 1 calc R . .
H72C H 0.3683 0.1531 0.1387 0.078 Uiso 1 1 calc R . .
C73 C 0.2787(5) 0.1117(5) -0.0491(4) 0.0494(13) Uani 1 1 d . . .
H73A H 0.2895 0.1357 -0.1092 0.074 Uiso 1 1 calc R . .
H73B H 0.2197 0.1593 -0.0287 0.074 Uiso 1 1 calc R . .
H73C H 0.2367 0.0342 -0.0559 0.074 Uiso 1 1 calc R . .
O1 O 0.6461(4) 0.1479(3) 0.0508(2) 0.0468(9) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Fe1 N3 88.15(14) . .
N1 Fe1 S1 116.66(10) . .
N3 Fe1 S1 114.62(10) . .
N1 Fe1 S1 118.77(10) . 2_666
N3 Fe1 S1 113.72(10) . 2_666
S1 Fe1 S1 104.83(4) . 2_666
N1 Fe1 Fe1 139.68(11) . 2_666
N3 Fe1 Fe1 132.16(11) . 2_666
S1 Fe1 Fe1 52.55(3) . 2_666
S1 Fe1 Fe1 52.28(3) 2_666 2_666
Fe1 S1 Fe1 75.17(4) . 2_666
C14 N1 C8 101.9(3) . .
C14 N1 Fe1 129.8(3) . .
C8 N1 Fe1 128.3(3) . .
C8 N2 C9 103.5(4) . .
C15 N3 C21 103.5(4) . .
C15 N3 Fe1 128.4(3) . .
C21 N3 Fe1 128.0(3) . .
C15 N4 C16 103.3(4) . .
C8 C1 C15 118.2(4) . .
C8 C1 C2 110.3(3) . .
C15 C1 C2 109.6(3) . .
C3 C2 C7 120.0(4) . .
C3 C2 C1 120.0(4) . .
C7 C2 C1 119.9(4) . .
C4 C3 C2 120.0(4) . .
C3 C4 C5 120.2(4) . .
C6 C5 C4 119.9(4) . .
C5 C6 C7 120.4(4) . .
C2 C7 C6 119.5(4) . .
N2 C8 N1 116.9(4) . .
N2 C8 C1 119.2(4) . .
N1 C8 C1 123.8(4) . .
N2 C9 C10 130.2(4) . .
N2 C9 C14 109.1(4) . .
C10 C9 C14 120.7(4) . .
C11 C10 C9 118.4(4) . .
C10 C11 C12 121.2(5) . .
C13 C12 C11 121.2(5) . .
C12 C13 C14 118.2(4) . .
N1 C14 C13 131.1(4) . .
N1 C14 C9 108.7(4) . .
C13 C14 C9 120.3(4) . .
N4 C15 N3 116.2(4) . .
N4 C15 C1 119.2(4) . .
N3 C15 C1 124.5(4) . .
N4 C16 C17 130.4(4) . .
N4 C16 C21 109.5(4) . .
C17 C16 C21 120.1(4) . .
C18 C17 C16 118.7(4) . .
C17 C18 C19 120.6(4) . .
C20 C19 C18 121.8(4) . .
C19 C20 C21 118.0(4) . .
N3 C21 C20 131.9(4) . .
N3 C21 C16 107.4(4) . .
C20 C21 C16 120.7(4) . .
C31 C32 N5 114.7(4) . .
C36 N5 C32 112.0(4) . .
C36 N5 C33 111.2(4) . .
C32 N5 C33 105.8(3) . .
C36 N5 C37 105.7(3) . .
C32 N5 C37 111.5(4) . .
C33 N5 C37 110.8(4) . .
C34 C33 N5 115.2(4) . .
C35 C36 N5 114.3(4) . .
N5 C37 C38 114.9(4) . .
N6 C42 C41 118(4) . .
C43 N6 C42 111(5) . .
C43 N6 C46 114(8) . .
C42 N6 C46 108(8) . .
C43 N6 C47 113(8) . .
C42 N6 C47 109(8) . .
C46 N6 C47 102(4) . .
N6 C43 C44 116(5) . .
C45 C46 N6 112(3) . .
C48 C47 N6 111(2) . .
C71 N7 C72 121.0(4) . .
C71 N7 C73 122.2(4) . .
C72 N7 C73 116.7(4) . .
O1 C71 N7 125.2(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 2.059(4) .
Fe1 N3 2.069(4) .
Fe1 S1 2.2315(12) .
Fe1 S1 2.2395(12) 2_666
Fe1 Fe1 2.7269(12) 2_666
S1 Fe1 2.2395(12) 2_666
N1 C14 1.387(6) .
N1 C8 1.393(6) .
N2 C8 1.330(6) .
N2 C9 1.382(6) .
N3 C15 1.368(5) .
N3 C21 1.382(6) .
N4 C15 1.335(6) .
N4 C16 1.379(6) .
C1 C8 1.503(6) .
C1 C15 1.504(6) .
C1 C2 1.544(5) .
C2 C3 1.389(6) .
C2 C7 1.391(6) .
C3 C4 1.387(6) .
C4 C5 1.402(7) .
C5 C6 1.366(7) .
C6 C7 1.413(6) .
C9 C10 1.390(6) .
C9 C14 1.425(6) .
C10 C11 1.379(7) .
C11 C12 1.407(7) .
C12 C13 1.385(7) .
C13 C14 1.395(6) .
C16 C17 1.399(6) .
C16 C21 1.420(6) .
C17 C18 1.376(6) .
C18 C19 1.409(7) .
C19 C20 1.376(7) .
C20 C21 1.394(6) .
C31 C32 1.508(7) .
C32 N5 1.514(6) .
N5 C36 1.514(6) .
N5 C33 1.518(6) .
N5 C37 1.525(6) .
C33 C34 1.515(7) .
C35 C36 1.503(7) .
C37 C38 1.531(8) .
C41 C42 1.56(2) .
C42 N6 1.51(15) .
N6 C43 1.44(13) .
N6 C46 1.57(6) .
N6 C47 1.58(7) .
C43 C44 1.494(19) .
C45 C46 1.48(3) .
C47 C48 1.53(3) .
N7 C71 1.337(6) .
N7 C72 1.452(6) .
N7 C73 1.455(6) .
C71 O1 1.230(6) .
